BE-40665D
| Internal ID | 320b348d-7c12-4b8b-91f4-96e43ee94234 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | 5-bromo-3,8,9-trihydroxy-4'-methoxy-2-methyl-3-propan-2-ylspiro[2H-anthracene-4,5'-furan]-1,2'-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H21BrO7/c1-9(2)21(28)10(3)19(26)18-12(22(21)15(29-4)8-16(25)30-22)7-11-13(23)5-6-14(24)17(11)20(18)27/h5-10,24,27-28H,1-4H3 |
| InChI Key | KMNFBLFTNIIZBF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H21BrO7 |
| Molecular Weight | 477.30 g/mol |
| Exact Mass | 476.04707 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 5-bromo-3,8,9-trihydroxy-4'-methoxy-2-methyl-3-propan-2-ylspiro[2H-anthracene-4,5'-furan]-1,2'-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | + | 0.5532 | 55.32% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5734 | 57.34% |
| OATP2B1 inhibitior | - | 0.5697 | 56.97% |
| OATP1B1 inhibitior | + | 0.8399 | 83.99% |
| OATP1B3 inhibitior | + | 0.8687 | 86.87% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7851 | 78.51% |
| P-glycoprotein inhibitior | - | 0.4672 | 46.72% |
| P-glycoprotein substrate | - | 0.5233 | 52.33% |
| CYP3A4 substrate | + | 0.6392 | 63.92% |
| CYP2C9 substrate | - | 0.7897 | 78.97% |
| CYP2D6 substrate | - | 0.8786 | 87.86% |
| CYP3A4 inhibition | - | 0.6753 | 67.53% |
| CYP2C9 inhibition | + | 0.5652 | 56.52% |
| CYP2C19 inhibition | - | 0.7459 | 74.59% |
| CYP2D6 inhibition | - | 0.8610 | 86.10% |
| CYP1A2 inhibition | - | 0.7567 | 75.67% |
| CYP2C8 inhibition | + | 0.4600 | 46.00% |
| CYP inhibitory promiscuity | + | 0.8250 | 82.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8903 | 89.03% |
| Carcinogenicity (trinary) | Danger | 0.7612 | 76.12% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8150 | 81.50% |
| Skin irritation | - | 0.7741 | 77.41% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | + | 0.5936 | 59.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6940 | 69.40% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.7794 | 77.94% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4613 | 46.13% |
| Acute Oral Toxicity (c) | III | 0.4932 | 49.32% |
| Estrogen receptor binding | + | 0.8055 | 80.55% |
| Androgen receptor binding | + | 0.7581 | 75.81% |
| Thyroid receptor binding | + | 0.6711 | 67.11% |
| Glucocorticoid receptor binding | + | 0.7844 | 78.44% |
| Aromatase binding | + | 0.7318 | 73.18% |
| PPAR gamma | + | 0.7456 | 74.56% |
| Honey bee toxicity | - | 0.7855 | 78.55% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.88% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.46% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.75% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.94% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.91% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.51% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.22% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.00% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.97% | 96.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.07% | 85.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.58% | 85.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.55% | 89.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.52% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.09% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.35% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.65% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.86% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.47% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 9805032 |
| LOTUS | LTS0271792 |
| wikiData | Q104170419 |